FMO DATABASE

FMODB ID: QVRGY

Calculation Name: 3AGK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AGK

Chain ID: A

ChEMBL ID:

UniProt ID: Q9YAF1

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	349
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5074149.500902
FMO2-HF: Nuclear repulsion	4935963.580367
FMO2-HF: Total energy	-138185.920536
FMO2-MP2: Total energy	-138587.91081

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLU)

Summations of interaction energy for fragment #1(A:7:GLU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-104.854	-98.917	18.863	-9.833	-14.968	0.095

Interaction energy analysis for fragmet #1(A:7:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.832 / q_NPA : -0.932

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	9	ARG	1	0.859	0.928	1.783	-112.971	-111.020	16.849	-8.546	-10.255	0.088
4	A	10	LEU	0	-0.025	-0.008	2.449	-8.558	-7.922	0.701	0.190	-1.528	0.001
5	A	11	THR	0	-0.060	-0.022	5.251	-5.654	-5.540	-0.001	-0.007	-0.106	0.000
6	A	12	ILE	0	-0.001	0.026	7.823	-0.289	-0.289	0.000	0.000	0.000	0.000
7	A	13	SER	0	-0.048	-0.080	11.132	-1.326	-1.326	0.000	0.000	0.000	0.000
8	A	14	LYS	1	0.898	0.891	14.354	-15.151	-15.151	0.000	0.000	0.000	0.000
9	A	15	ARG	1	0.970	0.986	17.232	-17.022	-17.022	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.836	-0.877	13.099	21.220	21.220	0.000	0.000	0.000	0.000
11	A	17	LEU	0	0.008	0.007	15.147	-0.354	-0.354	0.000	0.000	0.000	0.000
12	A	18	ALA	0	0.064	0.039	16.912	-0.563	-0.563	0.000	0.000	0.000	0.000
13	A	19	ARG	1	0.910	0.953	18.844	-15.348	-15.348	0.000	0.000	0.000	0.000
14	A	20	LEU	0	0.008	0.012	14.942	-0.553	-0.553	0.000	0.000	0.000	0.000
15	A	21	LEU	0	0.055	0.026	18.807	-0.465	-0.465	0.000	0.000	0.000	0.000
16	A	22	LYS	1	0.904	0.959	21.318	-12.473	-12.473	0.000	0.000	0.000	0.000
17	A	23	GLU	-1	-0.825	-0.907	21.509	11.984	11.984	0.000	0.000	0.000	0.000
18	A	24	LEU	0	0.015	0.002	17.377	-0.211	-0.211	0.000	0.000	0.000	0.000
19	A	25	LYS	1	0.776	0.870	21.870	-11.993	-11.993	0.000	0.000	0.000	0.000
20	A	26	LYS	1	0.824	0.909	25.171	-11.838	-11.838	0.000	0.000	0.000	0.000
21	A	27	TRP	0	-0.069	-0.019	22.028	-0.297	-0.297	0.000	0.000	0.000	0.000
22	A	28	SER	0	-0.061	-0.047	25.864	-0.280	-0.280	0.000	0.000	0.000	0.000
23	A	29	ALA	0	0.024	0.025	28.001	0.049	0.049	0.000	0.000	0.000	0.000
24	A	30	PRO	0	-0.025	-0.007	30.071	-0.151	-0.151	0.000	0.000	0.000	0.000
25	A	31	ALA	0	-0.029	-0.016	31.778	-0.202	-0.202	0.000	0.000	0.000	0.000
26	A	32	THR	0	-0.001	-0.011	28.345	0.083	0.083	0.000	0.000	0.000	0.000
27	A	33	VAL	0	-0.063	-0.037	26.455	0.018	0.018	0.000	0.000	0.000	0.000
28	A	34	LEU	0	-0.027	0.023	23.347	0.243	0.243	0.000	0.000	0.000	0.000
29	A	35	LEU	0	-0.011	-0.005	17.508	-0.205	-0.205	0.000	0.000	0.000	0.000
30	A	36	SER	0	0.012	0.012	18.053	0.390	0.390	0.000	0.000	0.000	0.000
31	A	37	LEU	0	-0.036	-0.020	13.459	-0.604	-0.604	0.000	0.000	0.000	0.000
32	A	38	TYR	0	0.027	-0.003	13.045	1.280	1.280	0.000	0.000	0.000	0.000
33	A	39	ILE	0	-0.007	-0.023	9.594	-1.130	-1.130	0.000	0.000	0.000	0.000
34	A	40	PRO	0	0.009	0.012	9.844	1.411	1.411	0.000	0.000	0.000	0.000
35	A	41	PRO	0	0.085	0.036	8.362	0.139	0.139	0.000	0.000	0.000	0.000
36	A	42	GLY	0	-0.052	-0.022	9.368	0.167	0.167	0.000	0.000	0.000	0.000
37	A	43	ARG	1	0.838	0.916	11.149	-16.368	-16.368	0.000	0.000	0.000	0.000
38	A	44	PRO	0	0.038	0.024	10.450	1.360	1.360	0.000	0.000	0.000	0.000
39	A	45	LEU	0	0.072	0.026	6.085	-1.209	-1.209	0.000	0.000	0.000	0.000
40	A	46	SER	0	0.015	0.015	10.722	-0.496	-0.496	0.000	0.000	0.000	0.000
41	A	47	ASP	-1	-0.816	-0.908	13.765	14.701	14.701	0.000	0.000	0.000	0.000
42	A	48	VAL	0	0.007	0.000	12.011	-0.813	-0.813	0.000	0.000	0.000	0.000
43	A	49	MET	0	-0.027	0.004	13.706	-0.547	-0.547	0.000	0.000	0.000	0.000
44	A	50	THR	0	-0.032	-0.022	15.398	-0.806	-0.806	0.000	0.000	0.000	0.000
45	A	51	LEU	0	0.003	0.013	17.831	-0.619	-0.619	0.000	0.000	0.000	0.000
46	A	52	LEU	0	0.029	0.004	14.959	-0.537	-0.537	0.000	0.000	0.000	0.000
47	A	53	ARG	1	0.966	0.982	17.300	-15.050	-15.050	0.000	0.000	0.000	0.000
48	A	54	GLN	0	-0.037	-0.014	21.000	-0.418	-0.418	0.000	0.000	0.000	0.000
49	A	55	GLU	-1	-0.832	-0.902	21.699	10.743	10.743	0.000	0.000	0.000	0.000
50	A	56	TYR	0	-0.010	-0.009	22.229	-0.568	-0.568	0.000	0.000	0.000	0.000
51	A	57	SER	0	-0.028	-0.004	24.159	-0.439	-0.439	0.000	0.000	0.000	0.000
52	A	58	ILE	0	0.007	0.013	26.130	-0.454	-0.454	0.000	0.000	0.000	0.000
53	A	59	THR	0	0.003	-0.016	25.933	-0.407	-0.407	0.000	0.000	0.000	0.000
54	A	60	ASP	-1	-0.830	-0.911	28.856	9.116	9.116	0.000	0.000	0.000	0.000
55	A	61	ASN	0	-0.081	-0.040	31.325	-0.519	-0.519	0.000	0.000	0.000	0.000
56	A	62	ILE	0	-0.031	-0.006	28.898	-0.220	-0.220	0.000	0.000	0.000	0.000
57	A	63	LYS	1	0.964	0.977	33.451	-7.471	-7.471	0.000	0.000	0.000	0.000
58	A	64	LEU	0	0.031	0.015	35.126	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	65	LYS	1	0.944	0.975	34.323	-7.428	-7.428	0.000	0.000	0.000	0.000
60	A	66	ARG	1	1.049	1.011	32.849	-8.158	-8.158	0.000	0.000	0.000	0.000
61	A	67	THR	0	0.059	0.024	30.801	0.236	0.236	0.000	0.000	0.000	0.000
62	A	68	ARG	1	0.934	0.986	29.559	-8.393	-8.393	0.000	0.000	0.000	0.000
63	A	69	GLN	0	-0.044	-0.033	28.615	0.111	0.111	0.000	0.000	0.000	0.000
64	A	70	ALA	0	0.005	0.010	26.945	0.383	0.383	0.000	0.000	0.000	0.000
65	A	71	VAL	0	0.060	0.029	24.389	0.449	0.449	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.843	0.930	23.420	-9.421	-9.421	0.000	0.000	0.000	0.000
67	A	73	ARG	1	0.877	0.942	22.565	-11.130	-11.130	0.000	0.000	0.000	0.000
68	A	74	ALA	0	0.035	0.018	20.320	0.555	0.555	0.000	0.000	0.000	0.000
69	A	75	LEU	0	0.028	0.006	18.810	0.756	0.756	0.000	0.000	0.000	0.000
70	A	76	SER	0	-0.055	-0.043	18.020	0.519	0.519	0.000	0.000	0.000	0.000
71	A	77	ALA	0	-0.004	0.025	16.949	0.661	0.661	0.000	0.000	0.000	0.000
72	A	78	ALA	0	0.056	0.013	14.290	1.214	1.214	0.000	0.000	0.000	0.000
73	A	79	MET	0	-0.039	-0.032	13.056	1.118	1.118	0.000	0.000	0.000	0.000
74	A	80	ASP	-1	-0.871	-0.936	13.220	17.099	17.099	0.000	0.000	0.000	0.000
75	A	81	ARG	1	0.895	0.931	10.003	-18.110	-18.110	0.000	0.000	0.000	0.000
76	A	82	LEU	0	0.011	-0.002	8.749	2.306	2.306	0.000	0.000	0.000	0.000
77	A	83	GLN	0	-0.055	-0.027	8.651	0.268	0.268	0.000	0.000	0.000	0.000
78	A	84	MET	0	-0.051	-0.013	7.631	0.207	0.207	0.000	0.000	0.000	0.000
79	A	85	LEU	0	-0.031	-0.006	3.430	2.801	3.491	0.041	-0.263	-0.468	0.002
80	A	86	THR	0	-0.003	0.001	4.290	-2.436	-2.321	-0.001	-0.010	-0.103	0.000
81	A	87	SER	0	-0.002	-0.018	4.074	-3.062	-2.954	-0.001	-0.015	-0.092	0.000
82	A	88	THR	0	-0.032	-0.004	3.443	2.667	3.280	0.034	-0.237	-0.409	-0.002
83	A	89	PRO	0	0.005	0.009	2.346	-2.496	-1.012	1.210	-1.018	-1.676	0.006
84	A	90	PRO	0	0.058	0.024	3.299	-4.435	-4.209	0.031	0.073	-0.331	0.000
85	A	91	ASN	0	-0.040	-0.024	6.719	-2.965	-2.965	0.000	0.000	0.000	0.000
86	A	92	GLY	0	0.015	0.012	6.955	-2.200	-2.200	0.000	0.000	0.000	0.000
87	A	93	LEU	0	-0.021	0.001	5.024	2.565	2.565	0.000	0.000	0.000	0.000
88	A	94	VAL	0	-0.001	-0.005	8.197	-2.201	-2.201	0.000	0.000	0.000	0.000
89	A	95	LEU	0	-0.031	-0.023	10.085	0.992	0.992	0.000	0.000	0.000	0.000
90	A	96	PHE	0	-0.009	0.003	13.513	-1.028	-1.028	0.000	0.000	0.000	0.000
91	A	97	CYS	0	-0.170	-0.082	14.641	0.316	0.316	0.000	0.000	0.000	0.000
92	A	98	GLY	0	0.054	0.013	18.712	-0.596	-0.596	0.000	0.000	0.000	0.000
93	A	99	GLU	-1	-0.856	-0.916	22.288	10.639	10.639	0.000	0.000	0.000	0.000
94	A	100	ASP	-1	-0.670	-0.821	25.116	10.674	10.674	0.000	0.000	0.000	0.000
95	A	101	MET	0	-0.060	-0.056	27.247	-0.523	-0.523	0.000	0.000	0.000	0.000
96	A	102	SER	0	-0.067	-0.035	30.364	-0.230	-0.230	0.000	0.000	0.000	0.000
97	A	103	THR	0	0.006	-0.014	29.898	-0.223	-0.223	0.000	0.000	0.000	0.000
98	A	104	GLY	0	-0.016	0.009	27.962	0.208	0.208	0.000	0.000	0.000	0.000
99	A	105	LYS	1	0.803	0.906	25.185	-10.087	-10.087	0.000	0.000	0.000	0.000
100	A	106	PHE	0	-0.024	-0.022	19.209	-0.054	-0.054	0.000	0.000	0.000	0.000
101	A	107	GLU	-1	-0.852	-0.918	16.825	16.832	16.832	0.000	0.000	0.000	0.000
102	A	109	PHE	0	0.069	0.047	13.782	1.217	1.217	0.000	0.000	0.000	0.000
103	A	110	MET	0	-0.003	-0.013	6.397	-0.711	-0.711	0.000	0.000	0.000	0.000
104	A	111	PHE	0	0.001	0.004	8.321	0.845	0.845	0.000	0.000	0.000	0.000
105	A	112	SER	0	-0.007	-0.031	5.948	-0.591	-0.591	0.000	0.000	0.000	0.000
106	A	113	PRO	0	0.010	0.017	8.080	-0.074	-0.074	0.000	0.000	0.000	0.000
107	A	114	PRO	0	0.027	0.020	10.805	1.201	1.201	0.000	0.000	0.000	0.000
108	A	115	GLU	-1	-0.887	-0.955	13.207	17.935	17.935	0.000	0.000	0.000	0.000
109	A	116	PRO	0	-0.016	-0.015	11.507	0.393	0.393	0.000	0.000	0.000	0.000
110	A	117	ILE	0	-0.003	0.029	10.872	-1.591	-1.591	0.000	0.000	0.000	0.000
111	A	118	ARG	1	0.955	0.937	13.153	-16.360	-16.360	0.000	0.000	0.000	0.000
112	A	119	VAL	0	-0.025	0.000	15.644	-0.203	-0.203	0.000	0.000	0.000	0.000
113	A	120	PHE	0	-0.007	-0.006	14.146	0.294	0.294	0.000	0.000	0.000	0.000
114	A	121	TYR	0	0.021	0.014	16.226	-0.850	-0.850	0.000	0.000	0.000	0.000
115	A	122	TYR	0	-0.029	-0.039	16.995	0.977	0.977	0.000	0.000	0.000	0.000
116	A	123	ARG	1	0.873	0.934	19.245	-11.266	-11.266	0.000	0.000	0.000	0.000
117	A	124	THR	0	0.017	0.021	21.612	0.408	0.408	0.000	0.000	0.000	0.000
118	A	125	ASP	-1	-0.796	-0.893	24.268	9.689	9.689	0.000	0.000	0.000	0.000
119	A	126	LYS	1	0.863	0.924	26.630	-8.606	-8.606	0.000	0.000	0.000	0.000
120	A	127	ARG	1	0.981	0.986	25.993	-10.476	-10.476	0.000	0.000	0.000	0.000
121	A	128	PHE	0	0.033	0.022	20.717	0.120	0.120	0.000	0.000	0.000	0.000
122	A	129	ILE	0	-0.017	-0.008	21.083	-0.351	-0.351	0.000	0.000	0.000	0.000
123	A	130	THR	0	0.057	0.031	19.857	0.578	0.578	0.000	0.000	0.000	0.000
124	A	131	ASP	-1	-0.899	-0.947	20.538	12.061	12.061	0.000	0.000	0.000	0.000
125	A	132	PHE	0	0.014	-0.012	17.785	0.009	0.009	0.000	0.000	0.000	0.000
126	A	133	LEU	0	-0.009	0.001	14.712	0.321	0.321	0.000	0.000	0.000	0.000
127	A	134	GLU	-1	-0.796	-0.904	18.507	12.084	12.084	0.000	0.000	0.000	0.000
128	A	135	ASP	-1	-0.764	-0.858	21.501	11.498	11.498	0.000	0.000	0.000	0.000
129	A	136	MET	0	0.018	0.056	17.921	-0.378	-0.378	0.000	0.000	0.000	0.000
130	A	137	VAL	0	-0.068	-0.026	19.990	0.473	0.473	0.000	0.000	0.000	0.000
131	A	138	GLU	-1	-0.807	-0.874	21.378	10.404	10.404	0.000	0.000	0.000	0.000
132	A	139	ASP	-1	-0.945	-0.964	24.765	11.393	11.393	0.000	0.000	0.000	0.000
133	A	140	ASN	0	-0.014	-0.001	25.251	-0.215	-0.215	0.000	0.000	0.000	0.000
134	A	141	ASN	0	-0.059	-0.058	28.355	-0.289	-0.289	0.000	0.000	0.000	0.000
135	A	142	ALA	0	0.053	0.041	31.711	-0.250	-0.250	0.000	0.000	0.000	0.000
136	A	143	ILE	0	-0.020	-0.004	33.400	-0.078	-0.078	0.000	0.000	0.000	0.000
137	A	144	GLY	0	0.035	0.023	37.071	0.005	0.005	0.000	0.000	0.000	0.000
138	A	145	ILE	0	-0.029	-0.009	38.726	-0.119	-0.119	0.000	0.000	0.000	0.000
139	A	146	ILE	0	0.004	-0.002	42.388	0.037	0.037	0.000	0.000	0.000	0.000
140	A	147	ILE	0	-0.008	0.015	45.064	-0.072	-0.072	0.000	0.000	0.000	0.000
141	A	148	VAL	0	-0.011	-0.017	48.498	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	149	GLU	-1	-0.806	-0.884	51.028	5.531	5.531	0.000	0.000	0.000	0.000
143	A	150	ARG	1	0.845	0.889	54.100	-5.021	-5.021	0.000	0.000	0.000	0.000
144	A	151	ASP	-1	-0.836	-0.925	56.025	5.308	5.308	0.000	0.000	0.000	0.000
145	A	152	GLN	0	-0.014	-0.010	52.515	0.037	0.037	0.000	0.000	0.000	0.000
146	A	153	ALA	0	-0.025	-0.015	48.408	0.001	0.001	0.000	0.000	0.000	0.000
147	A	154	THR	0	0.034	0.013	45.107	0.018	0.018	0.000	0.000	0.000	0.000
148	A	155	ILE	0	-0.031	-0.007	40.501	0.020	0.020	0.000	0.000	0.000	0.000
149	A	156	GLY	0	0.040	0.010	40.795	0.025	0.025	0.000	0.000	0.000	0.000
150	A	157	LEU	0	-0.077	-0.034	33.230	0.092	0.092	0.000	0.000	0.000	0.000
151	A	158	LEU	0	0.022	0.009	37.227	-0.052	-0.052	0.000	0.000	0.000	0.000
152	A	159	LYS	1	0.863	0.905	29.259	-9.938	-9.938	0.000	0.000	0.000	0.000
153	A	160	GLY	0	0.040	0.017	33.876	0.045	0.045	0.000	0.000	0.000	0.000
154	A	161	ALA	0	0.003	-0.016	34.608	-0.253	-0.253	0.000	0.000	0.000	0.000
155	A	162	ARG	1	0.813	0.867	31.675	-9.552	-9.552	0.000	0.000	0.000	0.000
156	A	163	LEU	0	-0.003	0.008	36.749	0.070	0.070	0.000	0.000	0.000	0.000
157	A	164	GLU	-1	-0.939	-0.964	34.965	8.550	8.550	0.000	0.000	0.000	0.000
158	A	165	VAL	0	0.015	-0.005	39.678	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	166	LEU	0	-0.067	-0.032	36.221	0.101	0.101	0.000	0.000	0.000	0.000
160	A	167	LYS	1	0.807	0.879	39.948	-6.962	-6.962	0.000	0.000	0.000	0.000
161	A	168	GLU	-1	-0.881	-0.928	43.088	6.441	6.441	0.000	0.000	0.000	0.000
162	A	169	LEU	0	-0.065	-0.038	45.375	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	170	GLU	-1	-0.855	-0.925	49.188	5.626	5.626	0.000	0.000	0.000	0.000
164	A	171	GLY	0	-0.041	-0.033	52.938	0.055	0.055	0.000	0.000	0.000	0.000
165	A	172	PHE	0	-0.013	-0.006	55.369	-0.075	-0.075	0.000	0.000	0.000	0.000
166	A	173	VAL	0	0.075	0.022	58.260	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	174	PRO	0	-0.048	0.012	61.147	-0.067	-0.067	0.000	0.000	0.000	0.000
168	A	187	TYR	0	-0.008	-0.021	69.536	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	188	GLU	-1	-0.886	-0.955	66.161	4.624	4.624	0.000	0.000	0.000	0.000
170	A	189	ARG	1	0.928	0.963	64.704	-4.647	-4.647	0.000	0.000	0.000	0.000
171	A	190	ILE	0	0.022	0.012	63.982	0.063	0.063	0.000	0.000	0.000	0.000
172	A	191	ILE	0	0.002	-0.004	62.723	0.078	0.078	0.000	0.000	0.000	0.000
173	A	192	GLU	-1	-0.851	-0.907	61.154	4.992	4.992	0.000	0.000	0.000	0.000
174	A	193	GLN	0	-0.051	-0.032	58.715	0.009	0.009	0.000	0.000	0.000	0.000
175	A	194	MET	0	-0.068	-0.030	58.154	0.049	0.049	0.000	0.000	0.000	0.000
176	A	195	VAL	0	0.007	0.003	56.569	0.093	0.093	0.000	0.000	0.000	0.000
177	A	196	ASP	-1	-0.782	-0.852	54.867	5.709	5.709	0.000	0.000	0.000	0.000
178	A	197	GLU	-1	-0.827	-0.911	53.528	5.623	5.623	0.000	0.000	0.000	0.000
179	A	198	PHE	0	-0.079	-0.029	51.308	0.141	0.141	0.000	0.000	0.000	0.000
180	A	199	PHE	0	0.018	-0.006	50.831	0.155	0.155	0.000	0.000	0.000	0.000
181	A	200	LYS	1	0.836	0.903	48.998	-5.510	-5.510	0.000	0.000	0.000	0.000
182	A	201	LYS	1	0.916	0.984	47.420	-5.805	-5.805	0.000	0.000	0.000	0.000
183	A	202	VAL	0	-0.006	0.001	46.237	0.176	0.176	0.000	0.000	0.000	0.000
184	A	203	GLY	0	0.016	0.006	44.984	0.173	0.173	0.000	0.000	0.000	0.000
185	A	204	GLU	-1	-0.947	-0.962	43.155	6.688	6.688	0.000	0.000	0.000	0.000
186	A	205	GLU	-1	-0.857	-0.914	41.613	7.228	7.228	0.000	0.000	0.000	0.000
187	A	206	ALA	0	0.016	-0.007	40.585	0.211	0.211	0.000	0.000	0.000	0.000
188	A	207	SER	0	-0.009	-0.041	39.205	0.245	0.245	0.000	0.000	0.000	0.000
189	A	208	ASN	0	-0.039	-0.026	37.259	0.343	0.343	0.000	0.000	0.000	0.000
190	A	209	LEU	0	-0.038	-0.005	35.742	0.263	0.263	0.000	0.000	0.000	0.000
191	A	210	LEU	0	-0.004	-0.007	34.890	0.256	0.256	0.000	0.000	0.000	0.000
192	A	211	VAL	0	0.000	0.006	34.071	0.217	0.217	0.000	0.000	0.000	0.000
193	A	212	PRO	0	0.031	0.018	30.490	0.259	0.259	0.000	0.000	0.000	0.000
194	A	213	LEU	0	-0.001	-0.002	29.751	0.384	0.384	0.000	0.000	0.000	0.000
195	A	214	ALA	0	0.013	0.005	30.115	0.241	0.241	0.000	0.000	0.000	0.000
196	A	215	GLU	-1	-0.897	-0.925	29.478	9.170	9.170	0.000	0.000	0.000	0.000
197	A	216	LYS	1	0.735	0.849	24.842	-10.778	-10.778	0.000	0.000	0.000	0.000
198	A	217	GLY	0	-0.031	-0.007	25.901	0.415	0.415	0.000	0.000	0.000	0.000
199	A	218	VAL	0	-0.010	0.001	26.452	-0.078	-0.078	0.000	0.000	0.000	0.000
200	A	219	LEU	0	-0.065	-0.030	28.912	-0.166	-0.166	0.000	0.000	0.000	0.000
201	A	220	LYS	1	0.899	0.959	31.336	-9.425	-9.425	0.000	0.000	0.000	0.000
202	A	221	GLY	0	0.023	0.003	34.408	-0.152	-0.152	0.000	0.000	0.000	0.000
203	A	222	VAL	0	-0.031	-0.010	38.005	0.097	0.097	0.000	0.000	0.000	0.000
204	A	223	ILE	0	0.012	0.014	40.677	-0.123	-0.123	0.000	0.000	0.000	0.000
205	A	224	VAL	0	0.003	0.003	43.882	0.022	0.022	0.000	0.000	0.000	0.000
206	A	225	ALA	0	0.005	-0.008	46.811	-0.065	-0.065	0.000	0.000	0.000	0.000
207	A	226	GLY	0	0.060	0.032	49.583	0.021	0.021	0.000	0.000	0.000	0.000
208	A	227	PRO	0	0.026	0.038	52.667	-0.035	-0.035	0.000	0.000	0.000	0.000
209	A	228	GLY	0	-0.008	-0.008	56.407	-0.022	-0.022	0.000	0.000	0.000	0.000
210	A	229	LEU	0	0.031	0.002	56.952	0.087	0.087	0.000	0.000	0.000	0.000
211	A	230	ALA	0	0.039	0.035	55.177	0.051	0.051	0.000	0.000	0.000	0.000
212	A	231	LYS	1	0.821	0.905	51.298	-5.682	-5.682	0.000	0.000	0.000	0.000
213	A	232	GLN	0	0.021	-0.003	51.754	0.040	0.040	0.000	0.000	0.000	0.000
214	A	233	GLU	-1	-0.874	-0.933	53.595	5.381	5.381	0.000	0.000	0.000	0.000
215	A	234	PHE	0	-0.066	-0.038	46.132	0.090	0.090	0.000	0.000	0.000	0.000
216	A	235	VAL	0	-0.027	-0.028	47.838	0.113	0.113	0.000	0.000	0.000	0.000
217	A	236	GLU	-1	-0.966	-0.982	49.614	5.676	5.676	0.000	0.000	0.000	0.000
218	A	237	GLY	0	0.009	0.035	51.925	-0.031	-0.031	0.000	0.000	0.000	0.000
219	A	238	ASN	0	-0.040	-0.047	48.593	0.170	0.170	0.000	0.000	0.000	0.000
220	A	239	TYR	0	-0.095	-0.054	47.142	0.132	0.132	0.000	0.000	0.000	0.000
221	A	240	LEU	0	0.005	0.020	42.217	0.110	0.110	0.000	0.000	0.000	0.000
222	A	241	ASP	-1	-0.742	-0.868	39.011	7.660	7.660	0.000	0.000	0.000	0.000
223	A	242	TYR	0	0.065	0.014	37.041	0.032	0.032	0.000	0.000	0.000	0.000
224	A	243	ARG	1	0.732	0.832	33.796	-8.273	-8.273	0.000	0.000	0.000	0.000
225	A	244	LEU	0	0.011	-0.002	36.760	0.135	0.135	0.000	0.000	0.000	0.000
226	A	245	LYS	1	0.821	0.922	39.503	-6.564	-6.564	0.000	0.000	0.000	0.000
227	A	246	LYS	1	0.894	0.952	35.015	-8.503	-8.503	0.000	0.000	0.000	0.000
228	A	247	ILE	0	-0.050	-0.018	35.654	0.027	0.027	0.000	0.000	0.000	0.000
229	A	248	LEU	0	0.007	0.015	39.562	0.073	0.073	0.000	0.000	0.000	0.000
230	A	249	ALA	0	-0.025	-0.012	42.751	0.008	0.008	0.000	0.000	0.000	0.000
231	A	250	PRO	0	-0.038	-0.027	43.945	-0.105	-0.105	0.000	0.000	0.000	0.000
232	A	251	GLU	-1	-0.956	-0.972	47.002	6.030	6.030	0.000	0.000	0.000	0.000
233	A	252	LEU	0	-0.014	-0.001	48.416	0.091	0.091	0.000	0.000	0.000	0.000
234	A	253	VAL	0	-0.004	-0.008	47.901	-0.079	-0.079	0.000	0.000	0.000	0.000
235	A	254	ASP	-1	-0.885	-0.934	50.977	5.629	5.629	0.000	0.000	0.000	0.000
236	A	255	VAL	0	-0.043	-0.005	50.063	0.037	0.037	0.000	0.000	0.000	0.000
237	A	256	ALA	0	-0.027	-0.019	53.477	-0.064	-0.064	0.000	0.000	0.000	0.000
238	A	257	TYR	0	-0.025	-0.004	52.704	-0.093	-0.093	0.000	0.000	0.000	0.000
239	A	258	GLN	0	0.058	0.011	50.405	0.224	0.224	0.000	0.000	0.000	0.000
240	A	259	GLY	0	0.106	0.052	47.738	-0.019	-0.019	0.000	0.000	0.000	0.000
241	A	260	LEU	0	-0.020	-0.030	42.755	0.030	0.030	0.000	0.000	0.000	0.000
242	A	261	GLN	0	-0.019	-0.003	46.477	0.061	0.061	0.000	0.000	0.000	0.000
243	A	262	GLY	0	0.034	0.015	49.544	-0.022	-0.022	0.000	0.000	0.000	0.000
244	A	263	LEU	0	-0.011	0.001	42.703	0.032	0.032	0.000	0.000	0.000	0.000
245	A	264	LYS	1	0.881	0.952	45.470	-6.485	-6.485	0.000	0.000	0.000	0.000
246	A	265	GLU	-1	-0.822	-0.913	46.450	5.915	5.915	0.000	0.000	0.000	0.000
247	A	266	ALA	0	0.035	0.006	46.326	-0.026	-0.026	0.000	0.000	0.000	0.000
248	A	267	VAL	0	-0.004	-0.005	42.178	0.046	0.046	0.000	0.000	0.000	0.000
249	A	268	MET	0	-0.067	-0.028	44.919	0.114	0.114	0.000	0.000	0.000	0.000
250	A	269	LYS	1	0.868	0.916	47.376	-5.938	-5.938	0.000	0.000	0.000	0.000
251	A	270	ALA	0	0.022	0.043	44.892	-0.067	-0.067	0.000	0.000	0.000	0.000
252	A	271	GLU	-1	-0.960	-0.988	45.176	6.555	6.555	0.000	0.000	0.000	0.000
253	A	272	LYS	1	0.900	0.948	45.698	-6.382	-6.382	0.000	0.000	0.000	0.000
254	A	273	VAL	0	0.014	0.013	39.794	0.117	0.117	0.000	0.000	0.000	0.000
255	A	274	VAL	0	0.031	0.005	37.819	-0.018	-0.018	0.000	0.000	0.000	0.000
256	A	275	GLU	-1	-0.896	-0.961	34.804	8.710	8.710	0.000	0.000	0.000	0.000
257	A	276	ALA	0	0.008	0.009	37.193	0.088	0.088	0.000	0.000	0.000	0.000
258	A	277	GLN	0	-0.071	-0.050	39.440	-0.198	-0.198	0.000	0.000	0.000	0.000
259	A	278	MET	0	0.004	0.025	33.302	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	279	TYR	0	0.032	0.011	38.402	-0.132	-0.132	0.000	0.000	0.000	0.000
261	A	280	ARG	1	0.873	0.929	40.481	-7.373	-7.373	0.000	0.000	0.000	0.000
262	A	281	ASP	-1	-0.876	-0.914	40.524	7.549	7.549	0.000	0.000	0.000	0.000
263	A	282	ALA	0	-0.017	-0.013	39.984	-0.110	-0.110	0.000	0.000	0.000	0.000
264	A	283	VAL	0	0.013	-0.002	42.043	-0.129	-0.129	0.000	0.000	0.000	0.000
265	A	284	ASN	0	0.000	-0.012	45.374	-0.234	-0.234	0.000	0.000	0.000	0.000
266	A	285	ALA	0	-0.011	0.009	43.994	-0.147	-0.147	0.000	0.000	0.000	0.000
267	A	286	MET	0	0.016	0.002	44.753	-0.187	-0.187	0.000	0.000	0.000	0.000
268	A	287	GLU	-1	-0.854	-0.933	47.176	6.206	6.206	0.000	0.000	0.000	0.000
269	A	288	GLU	-1	-0.819	-0.873	49.345	6.296	6.296	0.000	0.000	0.000	0.000
270	A	289	PHE	0	0.021	-0.001	48.215	-0.129	-0.129	0.000	0.000	0.000	0.000
271	A	290	LYS	1	0.953	0.979	50.302	-5.879	-5.879	0.000	0.000	0.000	0.000
272	A	291	LEU	0	-0.017	-0.014	52.864	-0.180	-0.180	0.000	0.000	0.000	0.000
273	A	292	HIS	0	0.005	-0.029	51.587	-0.248	-0.248	0.000	0.000	0.000	0.000
274	A	293	LEU	0	-0.022	-0.008	52.056	-0.116	-0.116	0.000	0.000	0.000	0.000
275	A	294	ALA	0	-0.103	-0.050	55.815	-0.110	-0.110	0.000	0.000	0.000	0.000
276	A	295	LYS	1	0.904	0.959	58.452	-5.475	-5.475	0.000	0.000	0.000	0.000
277	A	296	GLY	0	0.011	0.019	59.419	-0.048	-0.048	0.000	0.000	0.000	0.000
278	A	297	THR	0	-0.041	-0.011	56.373	-0.057	-0.057	0.000	0.000	0.000	0.000
279	A	298	GLY	0	-0.008	0.003	56.636	-0.017	-0.017	0.000	0.000	0.000	0.000
280	A	299	MET	0	-0.032	0.002	52.709	0.033	0.033	0.000	0.000	0.000	0.000
281	A	300	ILE	0	-0.021	-0.014	50.561	0.127	0.127	0.000	0.000	0.000	0.000
282	A	301	VAL	0	-0.006	0.013	47.352	-0.105	-0.105	0.000	0.000	0.000	0.000
283	A	302	TYR	0	0.041	0.002	47.614	0.096	0.096	0.000	0.000	0.000	0.000
284	A	303	GLY	0	0.027	0.025	47.429	-0.123	-0.123	0.000	0.000	0.000	0.000
285	A	304	GLU	-1	-0.824	-0.905	42.463	7.406	7.406	0.000	0.000	0.000	0.000
286	A	305	LYS	1	0.894	0.934	45.092	-6.360	-6.360	0.000	0.000	0.000	0.000
287	A	306	ASP	-1	-0.830	-0.908	47.322	6.307	6.307	0.000	0.000	0.000	0.000
288	A	307	VAL	0	-0.019	-0.009	42.967	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	308	GLU	-1	-0.806	-0.892	41.276	7.861	7.861	0.000	0.000	0.000	0.000
290	A	309	ALA	0	0.009	0.008	44.307	0.029	0.029	0.000	0.000	0.000	0.000
291	A	310	ALA	0	-0.023	-0.023	47.030	-0.045	-0.045	0.000	0.000	0.000	0.000
292	A	311	LEU	0	-0.042	-0.029	40.022	-0.033	-0.033	0.000	0.000	0.000	0.000
293	A	312	GLU	-1	-0.910	-0.946	42.742	7.506	7.506	0.000	0.000	0.000	0.000
294	A	313	MET	0	-0.104	-0.049	44.859	-0.083	-0.083	0.000	0.000	0.000	0.000
295	A	314	GLY	0	0.005	0.009	44.818	-0.093	-0.093	0.000	0.000	0.000	0.000
296	A	315	ALA	0	-0.010	0.009	45.809	-0.062	-0.062	0.000	0.000	0.000	0.000
297	A	316	VAL	0	-0.005	0.001	43.974	-0.123	-0.123	0.000	0.000	0.000	0.000
298	A	317	LYS	1	0.803	0.884	44.548	-6.443	-6.443	0.000	0.000	0.000	0.000
299	A	318	THR	0	0.004	-0.009	42.620	0.132	0.132	0.000	0.000	0.000	0.000
300	A	319	LEU	0	-0.006	0.001	38.848	-0.202	-0.202	0.000	0.000	0.000	0.000
301	A	320	LEU	0	-0.020	-0.004	40.442	0.177	0.177	0.000	0.000	0.000	0.000
302	A	321	ILE	0	0.016	-0.007	36.492	-0.113	-0.113	0.000	0.000	0.000	0.000
303	A	322	HIS	0	0.050	0.057	38.208	0.279	0.279	0.000	0.000	0.000	0.000
304	A	323	GLU	-1	-0.769	-0.848	33.938	9.152	9.152	0.000	0.000	0.000	0.000
305	A	324	SER	0	-0.061	-0.047	34.445	0.195	0.195	0.000	0.000	0.000	0.000
306	A	325	ARG	1	0.754	0.863	36.504	-7.813	-7.813	0.000	0.000	0.000	0.000
307	A	326	GLU	-1	-0.926	-0.967	33.368	9.116	9.116	0.000	0.000	0.000	0.000
308	A	327	ASP	-1	-0.800	-0.880	32.669	8.593	8.593	0.000	0.000	0.000	0.000
309	A	328	LEU	0	-0.016	0.003	31.614	0.012	0.012	0.000	0.000	0.000	0.000
310	A	329	GLU	-1	-0.920	-0.993	28.083	10.572	10.572	0.000	0.000	0.000	0.000
311	A	330	GLU	-1	-0.959	-0.965	31.498	9.176	9.176	0.000	0.000	0.000	0.000
312	A	331	TRP	0	-0.054	-0.054	33.546	-0.177	-0.177	0.000	0.000	0.000	0.000
313	A	332	VAL	0	-0.034	-0.014	31.631	-0.170	-0.170	0.000	0.000	0.000	0.000
314	A	333	GLU	-1	-0.957	-0.981	31.038	10.150	10.150	0.000	0.000	0.000	0.000
315	A	334	LYS	1	0.873	0.922	33.160	-8.317	-8.317	0.000	0.000	0.000	0.000
316	A	335	ALA	0	-0.010	0.014	36.511	-0.236	-0.236	0.000	0.000	0.000	0.000
317	A	336	LYS	1	0.881	0.959	31.419	-9.838	-9.838	0.000	0.000	0.000	0.000
318	A	337	SER	0	0.012	-0.002	35.416	-0.083	-0.083	0.000	0.000	0.000	0.000
319	A	338	SER	0	0.044	0.026	37.846	-0.077	-0.077	0.000	0.000	0.000	0.000
320	A	339	GLY	0	-0.068	-0.045	39.773	-0.188	-0.188	0.000	0.000	0.000	0.000
321	A	340	ALA	0	-0.013	0.013	39.921	-0.214	-0.214	0.000	0.000	0.000	0.000
322	A	341	GLN	0	0.014	0.006	37.355	0.351	0.351	0.000	0.000	0.000	0.000
323	A	342	VAL	0	0.010	0.004	35.072	-0.169	-0.169	0.000	0.000	0.000	0.000
324	A	343	ILE	0	-0.036	-0.009	37.498	0.085	0.085	0.000	0.000	0.000	0.000
325	A	344	VAL	0	0.014	0.004	33.684	-0.094	-0.094	0.000	0.000	0.000	0.000
326	A	345	VAL	0	-0.031	-0.029	37.057	-0.048	-0.048	0.000	0.000	0.000	0.000
327	A	346	PRO	0	-0.015	-0.001	36.726	0.064	0.064	0.000	0.000	0.000	0.000
328	A	347	GLU	-1	-0.935	-0.999	37.653	7.883	7.883	0.000	0.000	0.000	0.000
329	A	348	SER	0	0.011	0.000	39.139	-0.095	-0.095	0.000	0.000	0.000	0.000
330	A	349	LEU	0	-0.062	-0.015	40.894	-0.154	-0.154	0.000	0.000	0.000	0.000
331	A	350	ALA	0	0.029	0.020	42.971	-0.058	-0.058	0.000	0.000	0.000	0.000
332	A	351	GLU	-1	-0.882	-0.958	46.650	6.591	6.591	0.000	0.000	0.000	0.000
333	A	352	ALA	0	0.002	0.010	42.189	-0.027	-0.027	0.000	0.000	0.000	0.000
334	A	353	GLU	-1	-0.930	-0.972	44.273	6.519	6.519	0.000	0.000	0.000	0.000
335	A	354	TRP	0	0.031	0.008	45.764	-0.072	-0.072	0.000	0.000	0.000	0.000
336	A	355	PHE	0	0.011	-0.002	42.167	-0.066	-0.066	0.000	0.000	0.000	0.000
337	A	356	LEU	0	0.016	-0.004	41.537	-0.027	-0.027	0.000	0.000	0.000	0.000
338	A	357	LYS	1	0.908	0.966	44.846	-6.143	-6.143	0.000	0.000	0.000	0.000
339	A	358	THR	0	-0.071	-0.058	48.060	-0.072	-0.072	0.000	0.000	0.000	0.000
340	A	359	PHE	0	-0.041	-0.018	47.290	-0.122	-0.122	0.000	0.000	0.000	0.000
341	A	360	GLY	0	0.035	0.035	45.088	0.094	0.094	0.000	0.000	0.000	0.000
342	A	361	GLY	0	-0.003	0.008	42.218	0.196	0.196	0.000	0.000	0.000	0.000
343	A	362	LEU	0	0.000	-0.003	40.784	0.208	0.208	0.000	0.000	0.000	0.000
344	A	363	ALA	0	-0.021	-0.005	43.202	-0.206	-0.206	0.000	0.000	0.000	0.000
345	A	364	GLY	0	0.020	0.024	44.252	0.186	0.186	0.000	0.000	0.000	0.000
346	A	365	ILE	0	-0.042	-0.015	46.068	-0.195	-0.195	0.000	0.000	0.000	0.000
347	A	366	LEU	0	-0.034	-0.021	47.403	0.145	0.145	0.000	0.000	0.000	0.000
348	A	367	ARG	1	0.815	0.887	43.911	-7.127	-7.127	0.000	0.000	0.000	0.000
349	A	368	PHE	0	0.011	0.005	50.332	-0.139	-0.139	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLU)